3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide

C33H32FN7O2S2 — CID 25032771

About 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide

3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 25032771) has the molecular formula C33H32FN7O2S2 and a molecular weight of 641.80 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 25032771
• Molecular Formula: C33H32FN7O2S2
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.20
• IUPAC Name: 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccn5C)CC4)c3F)s2)c1
• InChI: InChI=1S/C33H32FN7O2S2/c1-22-10-14-35-26(19-22)39-32-37-20-27(45-32)44-25-11-15-36-29(28(25)34)30(42)38-21-33(23-7-4-3-5-8-23)12-17-41(18-13-33)31(43)24-9-6-16-40(24)2/h3-11,14-16,19-20H,12-13,17-18,21H2,1-2H3,(H,38,42)(H,35,37,39)
• InChIKey: QEFOWXHAUSHEQH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide (CID 25032771) is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccn5C)CC4)c3F)s2)c1.

What is the InChIKey of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is QEFOWXHAUSHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2S2/c1-22-10-14-35-26(19-22)39-32-37-20-27(45-32)44-25-11-15-36-29(28(25)34)30(42)38-21-33(23-7-4-3-5-8-23)12-17-41(18-13-33)31(43)24-9-6-16-40(24)2/h3-11,14-16,19-20H,12-13,17-18,21H2,1-2H3,(H,38,42)(H,35,37,39).

What are the key properties of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide?

3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 641.80 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[1-(1-methylpyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25032771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).